NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 G 3.9767 8.3393 109.7374 45.4821 0.0000 173.9922 -1 S 3.9370 8.4388 117.2982 60.1727 63.5571 173.9633 *3 A 4.1280 8.5118 123.1230 51.6385 20.5629 176.6507 4 K 4.7399 7.4092 117.5833 57.3457 35.3783 175.7955 5 G 4.1533 8.8112 115.8311 45.3236 0.0000 173.6663 6 N 3.6867 7.7710 117.6947 53.0190 37.8881 172.8525 7 F 5.0903 7.9572 114.7055 55.7852 42.8701 174.4595 8 C 4.6634 9.1098 123.2661 58.7826 31.6345 172.6079 9 P 4.4241 0.0000 0.0000 64.1071 31.5605 176.9453 10 L 4.4455 7.5487 119.2260 56.8388 42.5013 176.2727 11 C 4.8356 8.2945 109.2312 59.1428 36.1884 174.7158 12 D 4.1683 9.0696 117.5013 53.4280 39.4210 176.3568 13 K 3.6455 8.9237 121.5968 57.8530 31.6115 176.3087 14 C 4.6215 9.2653 116.6173 60.2106 33.4835 170.4031 15 Y 3.3786 8.7536 128.4218 56.8309 35.9806 168.1291 16 D 4.2396 7.6614 119.8492 54.9280 38.4529 172.3665 17 D 4.7507 8.2568 120.5070 54.3132 42.1767 176.2433 18 D 3.9646 7.3096 119.0584 52.3399 39.4463 177.1003 19 D 4.3969 8.0654 118.3094 56.9333 41.4848 177.9332 20 Y 4.1463 7.1050 117.1986 59.1542 38.1668 176.1763 21 E 4.3283 7.1005 117.7609 55.6961 30.5504 175.7515 22 S 4.1457 7.5477 115.0364 58.4080 61.8206 171.9442 23 K 4.2387 8.3916 128.2161 57.1201 31.3391 174.9367 24 M 5.3491 8.4042 124.1585 53.4625 35.6286 174.5731 25 M 4.4723 9.8562 121.4578 53.5903 34.6714 175.0945 26 Q 3.1726 7.6406 125.1571 54.4043 29.4152 174.8933 27 C 4.5985 8.8052 128.3810 60.0271 32.4397 174.3341 28 G 3.9219 9.2198 111.7967 46.1143 0.0000 175.4299 29 K 4.0706 8.0867 120.6300 58.6901 32.8374 177.0323 30 C 4.5326 7.8029 110.4998 57.1266 30.3785 173.9239 31 D 4.9318 8.0121 117.4788 54.5147 38.3386 173.4026 32 R 4.1332 7.2425 119.2569 56.0780 31.6804 175.4182 33 W 5.0134 8.7929 125.4165 56.1638 30.3892 175.2996 34 V 4.7495 8.9708 125.3207 60.9405 34.2423 174.4865 35 H 4.8429 8.8851 123.5807 56.4976 29.2390 175.8484 36 S 4.2406 9.7058 119.9386 61.7881 62.9003 176.5295 37 K 3.9275 8.2668 120.2737 59.4946 32.3669 178.2183 38 C 4.0905 8.0295 117.2209 62.4212 31.5224 173.7538 39 E 4.1866 8.4939 117.4204 56.5443 28.9822 175.8752 40 N 4.2912 8.0438 113.3741 54.9258 36.3360 174.1275 41 L 4.4397 7.9422 119.0907 54.0272 42.1362 178.1180 42 S 4.4082 8.5897 120.4037 58.2819 64.8832 175.0826 43 D 4.3226 8.6395 124.9120 57.4290 40.6246 178.8379 44 E 3.9523 8.1617 119.5385 59.5751 29.9424 178.6248 45 M 4.0936 8.0631 116.6566 58.6218 31.2045 177.6702 46 Y 4.0124 8.8073 121.1337 60.3326 38.8453 177.6334 47 E 4.1520 8.9094 120.2267 59.2676 29.6147 179.1161 48 I 3.7177 8.0814 120.1465 64.4452 36.9238 178.4927 49 L 3.9828 7.3153 117.9834 57.8087 41.5868 179.2602 50 S 4.2625 7.7806 111.6631 60.6090 62.3866 175.0325 51 N 4.6795 8.0942 118.0292 53.8413 38.9680 175.5058 52 L 4.2455 7.1455 120.3600 54.0445 42.2915 175.2198 53 P 4.5568 0.0000 0.0000 63.2815 31.1010 176.7633 54 E 3.9728 7.9273 116.1028 56.9652 27.4357 175.5327 55 S 4.0946 7.9503 114.8750 61.0446 62.5558 174.4953 56 V 3.9938 7.4262 118.4113 61.9712 32.8031 174.0597 57 A 4.6255 7.9752 121.3755 50.6054 22.0038 175.1070 58 Y 4.2321 8.6724 124.1369 56.9379 40.2469 173.9739 59 T 4.7975 7.6825 123.6371 61.6006 70.7164 174.5501 60 C 4.4406 8.5017 120.9922 57.1667 31.3066 174.6839 61 V 3.5054 8.4838 120.1228 65.2563 30.2607 177.9700 62 N 4.3242 7.9560 115.9554 56.6006 39.0212 176.2549 63 C 4.3020 7.8967 116.5226 63.0105 28.4599 175.5451 64 T 3.9735 8.5928 115.6007 65.0367 68.4990 175.2318 65 E 3.3645 8.7601 118.6424 58.4750 29.6828 173.2224 66 R 3.7207 8.4685 115.3220 56.9089 27.4188 176.3525 67 H 4.3924 7.6665 115.9081 55.5966 28.0196 174.4830 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ -2 G 8.34 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -1 S 8.44 3.94 0.00 4.12 4.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *3 A 8.51 4.13 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 K 7.41 4.74 0.00 1.68 1.70 0.00 1.81 0.00 0.00 1.67 0.00 0.00 3.16 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.51 1.48 7.81 5 G 8.81 4.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 N 7.77 3.69 0.00 3.12 2.87 0.00 0.00 6.99 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 F 7.96 5.09 0.00 3.02 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 C 9.11 4.66 0.00 3.14 2.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 P 0.00 4.42 0.00 2.24 2.19 0.00 3.90 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.03 0.00 10 L 7.55 4.45 0.00 1.74 1.79 1.01 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 11 C 8.29 4.84 0.00 3.07 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 D 9.07 4.17 0.00 2.95 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 K 8.92 3.65 0.00 1.97 1.59 0.00 1.80 0.00 0.00 1.62 0.00 0.00 2.95 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.32 1.41 7.81 14 C 9.27 4.62 0.00 2.90 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 Y 8.75 3.38 0.00 2.97 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 D 7.66 4.24 0.00 2.78 3.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 D 8.26 4.75 0.00 2.70 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 D 7.31 3.96 0.00 2.04 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 D 8.07 4.40 0.00 2.59 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 Y 7.11 4.15 0.00 3.01 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 E 7.10 4.33 0.00 1.97 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.36 0.00 22 S 7.55 4.15 0.00 3.82 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 K 8.39 4.24 0.00 1.78 1.67 0.00 1.42 0.00 0.00 1.58 0.00 0.00 2.13 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.16 1.22 7.81 24 M 8.40 5.35 0.00 2.31 1.83 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.56 0.00 25 M 9.86 4.47 0.00 0.51 1.64 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 2.21 0.00 26 Q 7.64 3.17 0.00 0.93 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 7.05 0.00 0.00 0.00 0.00 0.00 1.86 1.64 0.00 27 C 8.81 4.60 0.00 3.13 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 G 9.22 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.09 4.07 0.00 1.68 1.80 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.17 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.36 1.39 7.81 30 C 7.80 4.53 0.00 3.10 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 D 8.01 4.93 0.00 2.76 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 R 7.24 4.13 0.00 2.05 1.80 0.00 3.16 0.00 0.00 3.18 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.72 0.00 33 W 8.79 5.01 0.00 3.34 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 V 8.97 4.75 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 1.15 0.00 0.00 35 H 8.89 4.84 0.00 3.23 3.37 0.00 5.70 0.00 0.00 0.00 0.00 6.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 S 9.71 4.24 0.00 3.96 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 K 8.27 3.93 0.00 1.84 1.72 0.00 1.65 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.47 1.47 7.81 38 C 8.03 4.09 0.00 2.94 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 E 8.49 4.19 0.00 2.11 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.45 0.00 40 N 8.04 4.29 0.00 2.99 2.97 0.00 0.00 6.96 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 L 7.94 4.44 0.00 2.20 2.01 1.17 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 42 S 8.59 4.41 0.00 3.92 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 D 8.64 4.32 0.00 2.70 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 E 8.16 3.95 0.00 2.06 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.40 0.00 45 M 8.06 4.09 0.00 2.37 2.36 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.02 2.76 0.00 46 Y 8.81 4.01 0.00 3.28 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 E 8.91 4.15 0.00 2.18 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.61 0.00 48 I 8.08 3.72 2.06 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.11 0.92 0.00 0.00 49 L 7.32 3.98 0.00 1.61 1.67 0.96 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 50 S 7.78 4.26 0.00 4.15 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 N 8.09 4.68 0.00 2.88 2.87 0.00 0.00 7.13 8.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 L 7.15 4.25 0.00 1.95 1.59 0.99 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 53 P 0.00 4.56 0.00 2.17 2.13 0.00 3.79 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.98 0.00 54 E 7.93 3.97 0.00 2.13 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.22 0.00 55 S 7.95 4.09 0.00 3.82 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 V 7.43 3.99 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.92 0.00 0.00 57 A 7.98 4.63 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 Y 8.67 4.23 0.00 2.91 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 T 7.68 4.80 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 60 C 8.50 4.44 0.00 3.16 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 V 8.48 3.51 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.80 0.00 0.00 62 N 7.96 4.32 0.00 2.73 2.89 0.00 0.00 6.97 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 C 7.90 4.30 0.00 3.06 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 T 8.59 3.97 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 65 E 8.76 3.36 0.00 2.07 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.38 0.00 66 R 8.47 3.72 0.00 1.88 1.93 0.00 3.30 0.00 0.00 3.25 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.64 0.00 67 H 7.67 4.39 0.00 3.26 3.20 0.00 5.61 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.